Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

Structure of PDB 1dqa Chain C Binding Site BS01

Receptor Information >1dqa Chain C (length=404) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] IQLVNAKHIPAYKLETLIETHERGVSIRRQLLSKKLSEPSSLQYLPYRDY NYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGCLVASTN RGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLETSEGFAV IKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMISKGTEKA LSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPAKVV REVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQD AAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQAC LQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAGHLVKSHM IHNR

Ligand information Ligand ID COA InChI InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1 InChIKey RGJOEKWQDUBAIZ-IBOSZNHHSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O CACTVS 3.341 CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS OpenEye OEToolkits 1.5.0 CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O CACTVS 3.341 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS ACDLabs 10.04 O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O Formula C21 H36 N7 O16 P3 S Name COENZYME A ChEMBL CHEMBL1213327 DrugBank DB01992 ZINC ZINC000008551087 PDB chain 1dqa Chain C Residue 103 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 1dqa Crystal structure of the catalytic portion of human HMG-CoA reductase: insights into regulation of activity and catalysis. Resolution 2.0 Å Binding residue (original residue number in PDB) E559 L562 A564 S565 N567 R568 K722 H752 L853 S865 H866 H869 Binding residue (residue number reindexed from 1) E92 L95 A97 S98 N100 R101 K255 H285 L386 S398 H399 H402 Annotation score 3

Enzymatic activity Catalytic site (original residue number in PDB) E559 K691 D767 H866 Catalytic site (residue number reindexed from 1) E92 K224 D300 H399 Enzyme Commision number 1.1.1.34: hydroxymethylglutaryl-CoA reductase (NADPH).

Gene Ontology Molecular Function GO:0004420 hydroxymethylglutaryl-CoA reductase (NADPH) activity GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor GO:0050661 NADP binding

	Biological Process
GO:0008299	isoprenoid biosynthetic process
GO:0015936	coenzyme A metabolic process

	Cellular Component
GO:0005789	endoplasmic reticulum membrane

View graph for Molecular Function

View graph for Biological Process

View graph for Cellular Component